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Frontiers in computational chemistry. Volume 2 /
Frontiers in Computational Chemistry presents contemporary research on molecular modeling techniques used in drug discovery and the drug development process: computer aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecul...
| Clasificación: | Libro Electrónico |
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| Otros Autores: | , |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
Sharjah, United Arab Emirates :
Bentham Science Publishers Ltd.,
2015.
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| Colección: | Frontiers in Computational Chemistry, 2.
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| Temas: | |
| Acceso en línea: | Texto completo |
Tabla de Contenidos:
- Front Cover ; Frontiers in Computational Chemistry: Computer Applications for Drug Design and Biomolecular Systems: Volume 2 ; Copyright ; Contents ; Preface ; List of Contributors; Chapter 1: The Use of Dedicated Processors to Accelerate the Identification of Novel Antibacterial Peptides ; Introduction; Antibacterial peptides; Algorithms used to predict antibacterial peptides; Dedicated processors used to predict antibacterial peptides; Prospective analysis; Acknowledgements; Conflict of interest; References.
- Chapter 2: Computational Chemistry for Photosensitizer Design and Investigation of DNA Damage Introduction; Relationship between the DNA-damaging abilities of photosensitizers and their homo energies ; Computational evaluation of chemopreventive action on photosensitized DNA damage ; Computational invesitigation of fluorescence probe for reactive oxygen detection ; Computational study of the photochemical property of berberine and palmatine; Molecular design of porphyrin photosensitizers for control of singlet oxygen generation through interaction with DNA.
- Structure calculation of phosphorus(V) porphyrin derivatives Concluding remarks; Acknowledgements; Conflict of interest; Disclosure; References; Chapter 3: How to Judge Predictive Quality of Classification and Regression Based QSAR Models? ; Introduction; Importance of validation of a QSAR model ; Validation metrics for regression based QSAR models ; Measurements of quality of QSAR models ; Internal validation; External validation; Additional functions for model predictive ability RMSEP ; Assessment of chance correlation: Y-randomization.
- Validation metrics for classification based QSAR models Applicability domain (AD) ; Conclusion; Acknowledgements; Conflict of interest; Disclosure; Abbreviations; References; Chapter 4: Density Functional Studies of Bis-alkylating Nitrogen Mustards ; Introduction to nitrogen mustards; Introduction to DFT and DFRT ; Computational studies on nitrogen mustards; Some applications of DFT and DFRT on nitrogen mustards ; Concluding remark; Acknowledgements; Conflict of interest; References; Further readings; Chapter 5: From Conventional Prodrugs to Prodrugs Designed by Molecular Orbital Methods.
- IntroductionProdrug overview; Intramolecular processes used for the design of potential prodrugs; Enzyme models used in the prodrug design; Computational methods background; Calculation methods used for exploring the enzyme models mechanisms and for prodrugs design; Bruice's enzyme model based on ring-closing of dicarboxylic semi-esters ; Computationalyy designed prodrugs based on bruice's enzyme model the antimalarial agent atovaquone (ATQ) ; Bitterless paracetamol prodrugs based on bruice's enzyme model.